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Information card for entry 1518118
Preview
| Coordinates | 1518118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 N O3 S2 |
|---|---|
| Calculated formula | C23 H19 N O3 S2 |
| SMILES | s1c([C@H]2[C@H]3N(C(=O)[C@@H]2C(=O)c2ccccc2O)CCC\3=C/c2sccc2)ccc1.s1c([C@@H]2[C@@H]3N(C(=O)[C@H]2C(=O)c2ccccc2O)CCC\3=C/c2sccc2)ccc1 |
| Title of publication | Microwave-Promoted, Metal- and Catalyst-Free Decarboxylative α,β-Difunctionlization of Secondary α-Amino Acids via Pseudo-Four-Component Reactions. |
| Authors of publication | Manjappa, Kiran B.; Jhang, Wei-Fang; Huang, Shin-Yi; Yang, Ding-Yah |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5690 - 5693 |
| a | 7.4122 ± 0.0002 Å |
| b | 19.7006 ± 0.0007 Å |
| c | 14.0756 ± 0.0005 Å |
| α | 90° |
| β | 99.641 ± 0.003° |
| γ | 90° |
| Cell volume | 2026.36 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518118.cif |
| 127267 | 2014-11-12 | cif/ Updating files of 1518118, 1518119, 1518120 Original log message: Adding full bibliography for 1518118--1518120.cif. |
1518118.cif |
| 125863 | 2014-10-25 | cif/ Adding structures of 1518118 via cif-deposit CGI script. |
1518118.cif |
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Users of the data should acknowledge the original authors of the
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